(1R,5R)-6-(5-chlorothiophene-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 551300
• 分子式: C13H17ClN2O3S2
• 平均质量: 348.86868
• 单一同位素质量: 348.03691209
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc(cc3)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C13H17ClN2O3S2/c1-21(18,19)15-6-9-2-3-10(8-15)16(7-9)13(17)11-4-5-12(14)20-11/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m0/s1
• InChIKey: BHRPBTSYXONBHX-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(5-chlorothiophene-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(5-chlorothiophene-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0932992
• LogD (pH = 7.4): 1.0932992
• Log P: 1.0932992
• 摩尔折射率: 81.5281 cm^3
• 极化性: 32.519825 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1